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[ CAS No. 468075-00-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 468075-00-5
Chemical Structure| 468075-00-5
Chemical Structure| 468075-00-5
Structure of 468075-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 468075-00-5 ]

CAS No. :468075-00-5 MDL No. :MFCD06797751
Formula : C7H3BrClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :LTBFNTUNLKPFPI-UHFFFAOYSA-N
M.W : 275.45 Pubchem ID :2761405
Synonyms :

Calculated chemistry of [ 468075-00-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.37
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.0085 mg/ml ; 0.0000309 mol/l
Class : Moderately soluble
Log S (Ali) : -4.28
Solubility : 0.0145 mg/ml ; 0.0000525 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00889 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 468075-00-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 468075-00-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 468075-00-5 ]
  • Downstream synthetic route of [ 468075-00-5 ]

[ 468075-00-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 544-16-1 ]
  • [ 175278-17-8 ]
  • [ 468075-00-5 ]
Reference: [1] Patent: WO2004/31190, 2004, A1, . Location in patent: Page 39
  • 2
  • [ 175278-17-8 ]
  • [ 468075-00-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 282 - 286
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